ethyl 2-methyl-5-[2-[2-(2-methylpropylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-1H-pyridine-3-carboxylate

C21H24N4O3S — CID 11742422

IUPACethyl 2-methyl-5-[2-[2-(2-methylpropylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(-c3ccnc(NCC(C)C)c3)n2)c(=O)[nH]c1C
InChIInChI=1S/C21H24N4O3S/c1-5-28-21(27)15-9-16(19(26)24-13(15)4)17-11-29-20(25-17)14-6-7-22-18(8-14)23-10-12(2)3/h6-9,11-12H,5,10H2,1-4H3,(H,22,23)(H,24,26)
InChIKeyDIWRYQKRDLUVMY-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.11
Rot. Bonds7

About ethyl 2-methyl-5-[2-[2-(2-methylpropylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-1H-pyridine-3-carboxylate

ethyl 2-methyl-5-[2-[2-(2-methylpropylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 11742422) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is ethyl 2-methyl-5-[2-[2-(2-methylpropylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-[2-[2-(2-methylpropylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-1H-pyridine-3-carboxylate
PubChem CID11742422
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Nameethyl 2-methyl-5-[2-[2-(2-methylpropylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(-c3ccnc(NCC(C)C)c3)n2)c(=O)[nH]c1C
InChIInChI=1S/C21H24N4O3S/c1-5-28-21(27)15-9-16(19(26)24-13(15)4)17-11-29-20(25-17)14-6-7-22-18(8-14)23-10-12(2)3/h6-9,11-12H,5,10H2,1-4H3,(H,22,23)(H,24,26)
InChIKeyDIWRYQKRDLUVMY-UHFFFAOYSA-N
XLogP4.11
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-[2-[2-(2-methylpropylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-[2-[2-(2-methylpropylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-1H-pyridine-3-carboxylate (CID 11742422) is ethyl 2-methyl-5-[2-[2-(2-methylpropylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-[2-[2-(2-methylpropylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-[2-[2-(2-methylpropylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(-c2csc(-c3ccnc(NCC(C)C)c3)n2)c(=O)[nH]c1C.
What is the InChIKey of ethyl 2-methyl-5-[2-[2-(2-methylpropylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is DIWRYQKRDLUVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-5-28-21(27)15-9-16(19(26)24-13(15)4)17-11-29-20(25-17)14-6-7-22-18(8-14)23-10-12(2)3/h6-9,11-12H,5,10H2,1-4H3,(H,22,23)(H,24,26).
What are the key properties of ethyl 2-methyl-5-[2-[2-(2-methylpropylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-1H-pyridine-3-carboxylate?
ethyl 2-methyl-5-[2-[2-(2-methylpropylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 412.52 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-[2-[2-(2-methylpropylamino)-4-pyridinyl]-1,3-thiazol-4-yl]-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 11742422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).